USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 305 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 676 LYS NZ :NH3+ 177:sc= -0.0333 (180deg=-0.0193) USER MOD Set 1.2: A 699 GLN : amide:sc= -0.701 K(o=-0.73,f=-2.7!) USER MOD Set 2.1: A 675 TYR OH : rot -18:sc= 0.0808 USER MOD Set 2.2: A 690 SER OG : rot -59:sc=-0.00123! USER MOD Single : A 657 GLN : amide:sc= -0.0437 X(o=-0.044,f=-0.013) USER MOD Single : A 659 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 660 THR OG1 : rot -90:sc= -0.756 USER MOD Single : A 662 TYR OH : rot 30:sc= -0.212 USER MOD Single : A 663 THR OG1 : rot 180:sc= 0 USER MOD Single : A 666 GLN : amide:sc= -0.441 K(o=-0.44,f=-1.7!) USER MOD Single : A 669 THR OG1 : rot 44:sc= 0.0388 USER MOD Single : A 674 THR OG1 : rot 35:sc= 0.596 USER MOD Single : A 677 CYS SG : rot 73:sc= 0.0763 USER MOD Single : A 679 GLN : amide:sc= -0.401 K(o=-0.4,f=-4.2!) USER MOD Single : A 681 HIS : no HD1:sc= -4.14! C(o=-4.1!,f=-5.9!) USER MOD Single : A 682 THR OG1 : rot 180:sc= 0 USER MOD Single : A 683 SER OG : rot -144:sc= 1.19 USER MOD Single : A 691 ASN : amide:sc= -5.12! C(o=-5.1!,f=-7.4!) USER MOD Single : A 697 GLN : amide:sc= -0.981 K(o=-0.98,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 10 N TRP A 656 -5.216 -4.932 -0.889 1.00 0.00 N ATOM 11 CA TRP A 656 -3.905 -4.947 -0.174 1.00 0.00 C ATOM 12 C TRP A 656 -3.736 -6.270 0.581 1.00 0.00 C ATOM 13 O TRP A 656 -4.690 -6.844 1.067 1.00 0.00 O ATOM 14 CB TRP A 656 -3.974 -3.770 0.802 1.00 0.00 C ATOM 15 CG TRP A 656 -2.891 -3.903 1.826 1.00 0.00 C ATOM 16 CD1 TRP A 656 -1.568 -3.762 1.581 1.00 0.00 C ATOM 17 CD2 TRP A 656 -3.016 -4.197 3.248 1.00 0.00 C ATOM 18 NE1 TRP A 656 -0.872 -3.953 2.761 1.00 0.00 N ATOM 19 CE2 TRP A 656 -1.720 -4.224 3.818 1.00 0.00 C ATOM 20 CE3 TRP A 656 -4.115 -4.441 4.091 1.00 0.00 C ATOM 21 CZ2 TRP A 656 -1.523 -4.485 5.174 1.00 0.00 C ATOM 22 CZ3 TRP A 656 -3.921 -4.702 5.457 1.00 0.00 C ATOM 23 CH2 TRP A 656 -2.627 -4.724 5.998 1.00 0.00 C ATOM 0 HA TRP A 656 -3.057 -4.859 -0.854 1.00 0.00 H new ATOM 0 HB2 TRP A 656 -3.864 -2.830 0.262 1.00 0.00 H new ATOM 0 HB3 TRP A 656 -4.949 -3.746 1.290 1.00 0.00 H new ATOM 0 HD1 TRP A 656 -1.127 -3.537 0.621 1.00 0.00 H new ATOM 0 HE1 TRP A 656 0.143 -3.900 2.841 1.00 0.00 H new ATOM 0 HE3 TRP A 656 -5.116 -4.428 3.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 656 -0.524 -4.502 5.585 1.00 0.00 H new ATOM 0 HZ3 TRP A 656 -4.773 -4.887 6.095 1.00 0.00 H new ATOM 0 HH2 TRP A 656 -2.484 -4.925 7.049 1.00 0.00 H new ATOM 34 N GLN A 657 -2.530 -6.758 0.682 1.00 0.00 N ATOM 35 CA GLN A 657 -2.308 -8.045 1.405 1.00 0.00 C ATOM 36 C GLN A 657 -1.363 -7.836 2.591 1.00 0.00 C ATOM 37 O GLN A 657 -0.246 -7.381 2.435 1.00 0.00 O ATOM 38 CB GLN A 657 -1.670 -8.973 0.371 1.00 0.00 C ATOM 39 CG GLN A 657 -2.737 -9.446 -0.618 1.00 0.00 C ATOM 40 CD GLN A 657 -3.545 -10.582 0.011 1.00 0.00 C ATOM 41 OE1 GLN A 657 -4.728 -10.443 0.248 1.00 0.00 O ATOM 42 NE2 GLN A 657 -2.951 -11.709 0.294 1.00 0.00 N ATOM 0 H GLN A 657 -1.691 -6.324 0.297 1.00 0.00 H new ATOM 0 HA GLN A 657 -3.234 -8.454 1.808 1.00 0.00 H new ATOM 0 HB2 GLN A 657 -0.873 -8.451 -0.159 1.00 0.00 H new ATOM 0 HB3 GLN A 657 -1.214 -9.830 0.868 1.00 0.00 H new ATOM 0 HG2 GLN A 657 -3.396 -8.619 -0.882 1.00 0.00 H new ATOM 0 HG3 GLN A 657 -2.268 -9.787 -1.541 1.00 0.00 H new ATOM 0 HE21 GLN A 657 -1.957 -11.826 0.095 1.00 0.00 H new ATOM 0 HE22 GLN A 657 -3.480 -12.473 0.714 1.00 0.00 H new ATOM 51 N VAL A 658 -1.799 -8.169 3.774 1.00 0.00 N ATOM 52 CA VAL A 658 -0.922 -7.994 4.968 1.00 0.00 C ATOM 53 C VAL A 658 0.180 -9.057 4.965 1.00 0.00 C ATOM 54 O VAL A 658 -0.028 -10.176 4.540 1.00 0.00 O ATOM 55 CB VAL A 658 -1.841 -8.180 6.178 1.00 0.00 C ATOM 56 CG1 VAL A 658 -1.179 -7.578 7.419 1.00 0.00 C ATOM 57 CG2 VAL A 658 -3.178 -7.479 5.927 1.00 0.00 C ATOM 0 H VAL A 658 -2.723 -8.554 3.967 1.00 0.00 H new ATOM 0 HA VAL A 658 -0.433 -7.020 4.980 1.00 0.00 H new ATOM 0 HB VAL A 658 -2.015 -9.244 6.335 1.00 0.00 H new ATOM 0 HG11 VAL A 658 -1.833 -7.710 8.281 1.00 0.00 H new ATOM 0 HG12 VAL A 658 -0.229 -8.080 7.604 1.00 0.00 H new ATOM 0 HG13 VAL A 658 -1.002 -6.515 7.257 1.00 0.00 H new ATOM 0 HG21 VAL A 658 -3.828 -7.615 6.791 1.00 0.00 H new ATOM 0 HG22 VAL A 658 -3.006 -6.415 5.766 1.00 0.00 H new ATOM 0 HG23 VAL A 658 -3.653 -7.907 5.045 1.00 0.00 H new ATOM 67 N ASN A 659 1.349 -8.718 5.432 1.00 0.00 N ATOM 68 CA ASN A 659 2.461 -9.714 5.451 1.00 0.00 C ATOM 69 C ASN A 659 2.774 -10.179 4.026 1.00 0.00 C ATOM 70 O ASN A 659 2.794 -11.360 3.739 1.00 0.00 O ATOM 71 CB ASN A 659 1.935 -10.879 6.291 1.00 0.00 C ATOM 72 CG ASN A 659 2.508 -10.789 7.707 1.00 0.00 C ATOM 73 OD1 ASN A 659 3.564 -11.323 7.982 1.00 0.00 O ATOM 74 ND2 ASN A 659 1.850 -10.133 8.623 1.00 0.00 N ATOM 0 H ASN A 659 1.584 -7.797 5.801 1.00 0.00 H new ATOM 0 HA ASN A 659 3.382 -9.299 5.861 1.00 0.00 H new ATOM 0 HB2 ASN A 659 0.846 -10.853 6.326 1.00 0.00 H new ATOM 0 HB3 ASN A 659 2.217 -11.827 5.833 1.00 0.00 H new ATOM 0 HD21 ASN A 659 2.222 -10.068 9.570 1.00 0.00 H new ATOM 0 HD22 ASN A 659 0.963 -9.685 8.392 1.00 0.00 H new ATOM 81 N THR A 660 3.018 -9.262 3.130 1.00 0.00 N ATOM 82 CA THR A 660 3.328 -9.657 1.726 1.00 0.00 C ATOM 83 C THR A 660 4.503 -8.836 1.188 1.00 0.00 C ATOM 84 O THR A 660 4.975 -7.918 1.827 1.00 0.00 O ATOM 85 CB THR A 660 2.052 -9.346 0.940 1.00 0.00 C ATOM 86 OG1 THR A 660 0.927 -9.829 1.658 1.00 0.00 O ATOM 87 CG2 THR A 660 2.116 -10.023 -0.431 1.00 0.00 C ATOM 0 H THR A 660 3.016 -8.258 3.309 1.00 0.00 H new ATOM 0 HA THR A 660 3.614 -10.706 1.646 1.00 0.00 H new ATOM 0 HB THR A 660 1.961 -8.268 0.805 1.00 0.00 H new ATOM 0 HG1 THR A 660 0.737 -10.751 1.387 1.00 0.00 H new ATOM 0 HG21 THR A 660 1.207 -9.801 -0.989 1.00 0.00 H new ATOM 0 HG22 THR A 660 2.980 -9.650 -0.981 1.00 0.00 H new ATOM 0 HG23 THR A 660 2.207 -11.101 -0.300 1.00 0.00 H new ATOM 95 N ALA A 661 4.976 -9.158 0.015 1.00 0.00 N ATOM 96 CA ALA A 661 6.116 -8.391 -0.563 1.00 0.00 C ATOM 97 C ALA A 661 5.639 -7.571 -1.764 1.00 0.00 C ATOM 98 O ALA A 661 5.261 -8.110 -2.785 1.00 0.00 O ATOM 99 CB ALA A 661 7.127 -9.450 -1.005 1.00 0.00 C ATOM 0 H ALA A 661 4.623 -9.918 -0.567 1.00 0.00 H new ATOM 0 HA ALA A 661 6.549 -7.691 0.152 1.00 0.00 H new ATOM 0 HB1 ALA A 661 7.998 -8.962 -1.443 1.00 0.00 H new ATOM 0 HB2 ALA A 661 7.437 -10.040 -0.142 1.00 0.00 H new ATOM 0 HB3 ALA A 661 6.668 -10.105 -1.746 1.00 0.00 H new ATOM 105 N TYR A 662 5.647 -6.271 -1.649 1.00 0.00 N ATOM 106 CA TYR A 662 5.188 -5.421 -2.783 1.00 0.00 C ATOM 107 C TYR A 662 6.378 -4.711 -3.434 1.00 0.00 C ATOM 108 O TYR A 662 7.384 -4.455 -2.801 1.00 0.00 O ATOM 109 CB TYR A 662 4.236 -4.401 -2.157 1.00 0.00 C ATOM 110 CG TYR A 662 2.857 -5.001 -2.042 1.00 0.00 C ATOM 111 CD1 TYR A 662 2.313 -5.715 -3.117 1.00 0.00 C ATOM 112 CD2 TYR A 662 2.121 -4.844 -0.862 1.00 0.00 C ATOM 113 CE1 TYR A 662 1.034 -6.271 -3.011 1.00 0.00 C ATOM 114 CE2 TYR A 662 0.842 -5.400 -0.755 1.00 0.00 C ATOM 115 CZ TYR A 662 0.298 -6.115 -1.829 1.00 0.00 C ATOM 116 OH TYR A 662 -0.963 -6.663 -1.725 1.00 0.00 O ATOM 0 H TYR A 662 5.951 -5.762 -0.819 1.00 0.00 H new ATOM 0 HA TYR A 662 4.703 -6.008 -3.563 1.00 0.00 H new ATOM 0 HB2 TYR A 662 4.599 -4.106 -1.172 1.00 0.00 H new ATOM 0 HB3 TYR A 662 4.201 -3.498 -2.767 1.00 0.00 H new ATOM 0 HD1 TYR A 662 2.881 -5.836 -4.028 1.00 0.00 H new ATOM 0 HD2 TYR A 662 2.541 -4.293 -0.033 1.00 0.00 H new ATOM 0 HE1 TYR A 662 0.614 -6.821 -3.840 1.00 0.00 H new ATOM 0 HE2 TYR A 662 0.274 -5.278 0.156 1.00 0.00 H new ATOM 0 HH TYR A 662 -1.016 -7.469 -2.280 1.00 0.00 H new ATOM 126 N THR A 663 6.268 -4.387 -4.692 1.00 0.00 N ATOM 127 CA THR A 663 7.388 -3.689 -5.385 1.00 0.00 C ATOM 128 C THR A 663 6.965 -2.265 -5.756 1.00 0.00 C ATOM 129 O THR A 663 5.810 -2.004 -6.029 1.00 0.00 O ATOM 130 CB THR A 663 7.653 -4.513 -6.644 1.00 0.00 C ATOM 131 OG1 THR A 663 6.500 -4.492 -7.474 1.00 0.00 O ATOM 132 CG2 THR A 663 7.979 -5.957 -6.254 1.00 0.00 C ATOM 0 H THR A 663 5.450 -4.575 -5.271 1.00 0.00 H new ATOM 0 HA THR A 663 8.277 -3.608 -4.759 1.00 0.00 H new ATOM 0 HB THR A 663 8.498 -4.087 -7.185 1.00 0.00 H new ATOM 0 HG1 THR A 663 6.669 -5.019 -8.283 1.00 0.00 H new ATOM 0 HG21 THR A 663 8.168 -6.543 -7.153 1.00 0.00 H new ATOM 0 HG22 THR A 663 8.865 -5.971 -5.619 1.00 0.00 H new ATOM 0 HG23 THR A 663 7.137 -6.386 -5.711 1.00 0.00 H new ATOM 140 N ALA A 664 7.889 -1.344 -5.768 1.00 0.00 N ATOM 141 CA ALA A 664 7.532 0.060 -6.122 1.00 0.00 C ATOM 142 C ALA A 664 6.587 0.075 -7.328 1.00 0.00 C ATOM 143 O ALA A 664 6.661 -0.771 -8.196 1.00 0.00 O ATOM 144 CB ALA A 664 8.858 0.730 -6.473 1.00 0.00 C ATOM 0 H ALA A 664 8.873 -1.501 -5.549 1.00 0.00 H new ATOM 0 HA ALA A 664 7.020 0.574 -5.309 1.00 0.00 H new ATOM 0 HB1 ALA A 664 8.679 1.770 -6.746 1.00 0.00 H new ATOM 0 HB2 ALA A 664 9.525 0.690 -5.612 1.00 0.00 H new ATOM 0 HB3 ALA A 664 9.318 0.209 -7.313 1.00 0.00 H new ATOM 150 N GLY A 665 5.700 1.030 -7.390 1.00 0.00 N ATOM 151 CA GLY A 665 4.756 1.093 -8.542 1.00 0.00 C ATOM 152 C GLY A 665 3.655 0.046 -8.362 1.00 0.00 C ATOM 153 O GLY A 665 3.000 -0.347 -9.305 1.00 0.00 O ATOM 0 H GLY A 665 5.588 1.768 -6.695 1.00 0.00 H new ATOM 0 HA2 GLY A 665 4.317 2.088 -8.611 1.00 0.00 H new ATOM 0 HA3 GLY A 665 5.292 0.915 -9.474 1.00 0.00 H new ATOM 157 N GLN A 666 3.446 -0.408 -7.157 1.00 0.00 N ATOM 158 CA GLN A 666 2.385 -1.428 -6.917 1.00 0.00 C ATOM 159 C GLN A 666 1.045 -0.739 -6.642 1.00 0.00 C ATOM 160 O GLN A 666 0.975 0.467 -6.508 1.00 0.00 O ATOM 161 CB GLN A 666 2.854 -2.203 -5.685 1.00 0.00 C ATOM 162 CG GLN A 666 3.072 -3.672 -6.055 1.00 0.00 C ATOM 163 CD GLN A 666 1.779 -4.252 -6.632 1.00 0.00 C ATOM 164 OE1 GLN A 666 0.783 -4.352 -5.943 1.00 0.00 O ATOM 165 NE2 GLN A 666 1.753 -4.643 -7.876 1.00 0.00 N ATOM 0 H GLN A 666 3.964 -0.117 -6.328 1.00 0.00 H new ATOM 0 HA GLN A 666 2.236 -2.082 -7.776 1.00 0.00 H new ATOM 0 HB2 GLN A 666 3.780 -1.773 -5.303 1.00 0.00 H new ATOM 0 HB3 GLN A 666 2.113 -2.124 -4.889 1.00 0.00 H new ATOM 0 HG2 GLN A 666 3.878 -3.758 -6.783 1.00 0.00 H new ATOM 0 HG3 GLN A 666 3.376 -4.238 -5.175 1.00 0.00 H new ATOM 0 HE21 GLN A 666 2.589 -4.559 -8.455 1.00 0.00 H new ATOM 0 HE22 GLN A 666 0.897 -5.033 -8.270 1.00 0.00 H new ATOM 174 N LEU A 667 -0.016 -1.493 -6.558 1.00 0.00 N ATOM 175 CA LEU A 667 -1.348 -0.877 -6.294 1.00 0.00 C ATOM 176 C LEU A 667 -2.132 -1.713 -5.277 1.00 0.00 C ATOM 177 O LEU A 667 -2.548 -2.820 -5.558 1.00 0.00 O ATOM 178 CB LEU A 667 -2.059 -0.873 -7.648 1.00 0.00 C ATOM 179 CG LEU A 667 -2.918 0.387 -7.770 1.00 0.00 C ATOM 180 CD1 LEU A 667 -3.288 0.614 -9.235 1.00 0.00 C ATOM 181 CD2 LEU A 667 -4.193 0.214 -6.945 1.00 0.00 C ATOM 0 H LEU A 667 -0.019 -2.508 -6.661 1.00 0.00 H new ATOM 0 HA LEU A 667 -1.261 0.126 -5.876 1.00 0.00 H new ATOM 0 HB2 LEU A 667 -1.327 -0.906 -8.455 1.00 0.00 H new ATOM 0 HB3 LEU A 667 -2.682 -1.762 -7.746 1.00 0.00 H new ATOM 0 HG LEU A 667 -2.357 1.246 -7.400 1.00 0.00 H new ATOM 0 HD11 LEU A 667 -3.900 1.512 -9.321 1.00 0.00 H new ATOM 0 HD12 LEU A 667 -2.380 0.736 -9.825 1.00 0.00 H new ATOM 0 HD13 LEU A 667 -3.849 -0.244 -9.606 1.00 0.00 H new ATOM 0 HD21 LEU A 667 -4.806 1.111 -7.031 1.00 0.00 H new ATOM 0 HD22 LEU A 667 -4.752 -0.645 -7.316 1.00 0.00 H new ATOM 0 HD23 LEU A 667 -3.931 0.052 -5.899 1.00 0.00 H new ATOM 193 N VAL A 668 -2.338 -1.192 -4.097 1.00 0.00 N ATOM 194 CA VAL A 668 -3.097 -1.954 -3.063 1.00 0.00 C ATOM 195 C VAL A 668 -4.392 -1.212 -2.714 1.00 0.00 C ATOM 196 O VAL A 668 -4.528 -0.035 -2.975 1.00 0.00 O ATOM 197 CB VAL A 668 -2.165 -2.023 -1.844 1.00 0.00 C ATOM 198 CG1 VAL A 668 -0.732 -2.304 -2.304 1.00 0.00 C ATOM 199 CG2 VAL A 668 -2.203 -0.691 -1.085 1.00 0.00 C ATOM 0 H VAL A 668 -2.013 -0.271 -3.804 1.00 0.00 H new ATOM 0 HA VAL A 668 -3.380 -2.949 -3.407 1.00 0.00 H new ATOM 0 HB VAL A 668 -2.499 -2.825 -1.186 1.00 0.00 H new ATOM 0 HG11 VAL A 668 -0.074 -2.352 -1.436 1.00 0.00 H new ATOM 0 HG12 VAL A 668 -0.701 -3.255 -2.836 1.00 0.00 H new ATOM 0 HG13 VAL A 668 -0.400 -1.506 -2.967 1.00 0.00 H new ATOM 0 HG21 VAL A 668 -1.540 -0.745 -0.221 1.00 0.00 H new ATOM 0 HG22 VAL A 668 -1.875 0.113 -1.744 1.00 0.00 H new ATOM 0 HG23 VAL A 668 -3.221 -0.492 -0.749 1.00 0.00 H new ATOM 209 N THR A 669 -5.340 -1.886 -2.124 1.00 0.00 N ATOM 210 CA THR A 669 -6.615 -1.201 -1.761 1.00 0.00 C ATOM 211 C THR A 669 -7.107 -1.685 -0.394 1.00 0.00 C ATOM 212 O THR A 669 -7.274 -2.866 -0.166 1.00 0.00 O ATOM 213 CB THR A 669 -7.605 -1.586 -2.862 1.00 0.00 C ATOM 214 OG1 THR A 669 -7.439 -2.958 -3.190 1.00 0.00 O ATOM 215 CG2 THR A 669 -7.350 -0.726 -4.101 1.00 0.00 C ATOM 0 H THR A 669 -5.289 -2.875 -1.878 1.00 0.00 H new ATOM 0 HA THR A 669 -6.495 -0.120 -1.687 1.00 0.00 H new ATOM 0 HB THR A 669 -8.623 -1.420 -2.511 1.00 0.00 H new ATOM 0 HG1 THR A 669 -7.351 -3.483 -2.367 1.00 0.00 H new ATOM 0 HG21 THR A 669 -8.055 -1.000 -4.886 1.00 0.00 H new ATOM 0 HG22 THR A 669 -7.481 0.326 -3.847 1.00 0.00 H new ATOM 0 HG23 THR A 669 -6.332 -0.890 -4.455 1.00 0.00 H new ATOM 287 N THR A 674 -8.029 3.491 -1.861 1.00 0.00 N ATOM 288 CA THR A 674 -7.077 3.256 -2.983 1.00 0.00 C ATOM 289 C THR A 674 -5.649 3.585 -2.538 1.00 0.00 C ATOM 290 O THR A 674 -5.401 4.601 -1.919 1.00 0.00 O ATOM 291 CB THR A 674 -7.530 4.210 -4.090 1.00 0.00 C ATOM 292 OG1 THR A 674 -8.942 4.140 -4.222 1.00 0.00 O ATOM 293 CG2 THR A 674 -6.871 3.813 -5.411 1.00 0.00 C ATOM 0 HA THR A 674 -7.074 2.218 -3.316 1.00 0.00 H new ATOM 0 HB THR A 674 -7.238 5.229 -3.835 1.00 0.00 H new ATOM 0 HG1 THR A 674 -9.346 3.990 -3.342 1.00 0.00 H new ATOM 0 HG21 THR A 674 -7.195 4.494 -6.198 1.00 0.00 H new ATOM 0 HG22 THR A 674 -5.787 3.867 -5.308 1.00 0.00 H new ATOM 0 HG23 THR A 674 -7.160 2.795 -5.670 1.00 0.00 H new ATOM 301 N TYR A 675 -4.709 2.732 -2.843 1.00 0.00 N ATOM 302 CA TYR A 675 -3.301 2.997 -2.431 1.00 0.00 C ATOM 303 C TYR A 675 -2.328 2.548 -3.525 1.00 0.00 C ATOM 304 O TYR A 675 -2.576 1.597 -4.239 1.00 0.00 O ATOM 305 CB TYR A 675 -3.102 2.173 -1.161 1.00 0.00 C ATOM 306 CG TYR A 675 -3.555 2.982 0.030 1.00 0.00 C ATOM 307 CD1 TYR A 675 -2.698 3.931 0.600 1.00 0.00 C ATOM 308 CD2 TYR A 675 -4.834 2.787 0.565 1.00 0.00 C ATOM 309 CE1 TYR A 675 -3.119 4.683 1.702 1.00 0.00 C ATOM 310 CE2 TYR A 675 -5.254 3.539 1.667 1.00 0.00 C ATOM 311 CZ TYR A 675 -4.398 4.487 2.235 1.00 0.00 C ATOM 312 OH TYR A 675 -4.815 5.230 3.321 1.00 0.00 O ATOM 0 H TYR A 675 -4.855 1.864 -3.359 1.00 0.00 H new ATOM 0 HA TYR A 675 -3.113 4.058 -2.264 1.00 0.00 H new ATOM 0 HB2 TYR A 675 -3.670 1.245 -1.223 1.00 0.00 H new ATOM 0 HB3 TYR A 675 -2.053 1.898 -1.052 1.00 0.00 H new ATOM 0 HD1 TYR A 675 -1.711 4.083 0.189 1.00 0.00 H new ATOM 0 HD2 TYR A 675 -5.497 2.056 0.127 1.00 0.00 H new ATOM 0 HE1 TYR A 675 -2.457 5.415 2.141 1.00 0.00 H new ATOM 0 HE2 TYR A 675 -6.241 3.387 2.079 1.00 0.00 H new ATOM 0 HH TYR A 675 -4.036 5.621 3.768 1.00 0.00 H new ATOM 322 N LYS A 676 -1.224 3.231 -3.662 1.00 0.00 N ATOM 323 CA LYS A 676 -0.235 2.851 -4.710 1.00 0.00 C ATOM 324 C LYS A 676 1.168 2.746 -4.105 1.00 0.00 C ATOM 325 O LYS A 676 1.788 3.739 -3.776 1.00 0.00 O ATOM 326 CB LYS A 676 -0.294 3.986 -5.733 1.00 0.00 C ATOM 327 CG LYS A 676 -1.116 3.542 -6.944 1.00 0.00 C ATOM 328 CD LYS A 676 -2.593 3.869 -6.709 1.00 0.00 C ATOM 329 CE LYS A 676 -3.062 4.888 -7.749 1.00 0.00 C ATOM 330 NZ LYS A 676 -2.514 6.192 -7.281 1.00 0.00 N ATOM 0 H LYS A 676 -0.964 4.037 -3.093 1.00 0.00 H new ATOM 0 HA LYS A 676 -0.458 1.883 -5.158 1.00 0.00 H new ATOM 0 HB2 LYS A 676 -0.741 4.872 -5.283 1.00 0.00 H new ATOM 0 HB3 LYS A 676 0.714 4.261 -6.045 1.00 0.00 H new ATOM 0 HG2 LYS A 676 -0.760 4.046 -7.843 1.00 0.00 H new ATOM 0 HG3 LYS A 676 -0.992 2.472 -7.108 1.00 0.00 H new ATOM 0 HD2 LYS A 676 -3.193 2.961 -6.777 1.00 0.00 H new ATOM 0 HD3 LYS A 676 -2.733 4.268 -5.704 1.00 0.00 H new ATOM 0 HE2 LYS A 676 -2.691 4.637 -8.743 1.00 0.00 H new ATOM 0 HE3 LYS A 676 -4.150 4.916 -7.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 676 -2.750 6.935 -7.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 676 -2.929 6.431 -6.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 676 -1.481 6.121 -7.189 1.00 0.00 H new ATOM 344 N CYS A 677 1.675 1.552 -3.958 1.00 0.00 N ATOM 345 CA CYS A 677 3.040 1.388 -3.377 1.00 0.00 C ATOM 346 C CYS A 677 4.077 2.085 -4.262 1.00 0.00 C ATOM 347 O CYS A 677 4.047 1.975 -5.471 1.00 0.00 O ATOM 348 CB CYS A 677 3.281 -0.121 -3.354 1.00 0.00 C ATOM 349 SG CYS A 677 3.908 -0.609 -1.727 1.00 0.00 S ATOM 0 H CYS A 677 1.205 0.684 -4.214 1.00 0.00 H new ATOM 0 HA CYS A 677 3.123 1.829 -2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 677 2.354 -0.651 -3.572 1.00 0.00 H new ATOM 0 HB3 CYS A 677 3.996 -0.397 -4.129 1.00 0.00 H new ATOM 0 HG CYS A 677 2.944 -0.554 -0.856 1.00 0.00 H new ATOM 355 N LEU A 678 4.994 2.802 -3.672 1.00 0.00 N ATOM 356 CA LEU A 678 6.025 3.503 -4.489 1.00 0.00 C ATOM 357 C LEU A 678 7.427 3.026 -4.105 1.00 0.00 C ATOM 358 O LEU A 678 8.411 3.424 -4.696 1.00 0.00 O ATOM 359 CB LEU A 678 5.853 4.985 -4.157 1.00 0.00 C ATOM 360 CG LEU A 678 5.196 5.695 -5.341 1.00 0.00 C ATOM 361 CD1 LEU A 678 3.951 4.919 -5.772 1.00 0.00 C ATOM 362 CD2 LEU A 678 4.794 7.113 -4.927 1.00 0.00 C ATOM 0 H LEU A 678 5.074 2.933 -2.664 1.00 0.00 H new ATOM 0 HA LEU A 678 5.907 3.306 -5.555 1.00 0.00 H new ATOM 0 HB2 LEU A 678 5.240 5.100 -3.263 1.00 0.00 H new ATOM 0 HB3 LEU A 678 6.821 5.436 -3.940 1.00 0.00 H new ATOM 0 HG LEU A 678 5.900 5.745 -6.171 1.00 0.00 H new ATOM 0 HD11 LEU A 678 3.482 5.424 -6.616 1.00 0.00 H new ATOM 0 HD12 LEU A 678 4.236 3.909 -6.066 1.00 0.00 H new ATOM 0 HD13 LEU A 678 3.247 4.870 -4.941 1.00 0.00 H new ATOM 0 HD21 LEU A 678 4.326 7.619 -5.771 1.00 0.00 H new ATOM 0 HD22 LEU A 678 4.089 7.064 -4.097 1.00 0.00 H new ATOM 0 HD23 LEU A 678 5.680 7.667 -4.618 1.00 0.00 H new ATOM 374 N GLN A 679 7.530 2.177 -3.119 1.00 0.00 N ATOM 375 CA GLN A 679 8.874 1.683 -2.706 1.00 0.00 C ATOM 376 C GLN A 679 8.832 0.163 -2.470 1.00 0.00 C ATOM 377 O GLN A 679 7.955 -0.324 -1.785 1.00 0.00 O ATOM 378 CB GLN A 679 9.182 2.423 -1.403 1.00 0.00 C ATOM 379 CG GLN A 679 10.553 3.095 -1.508 1.00 0.00 C ATOM 380 CD GLN A 679 10.369 4.592 -1.767 1.00 0.00 C ATOM 381 OE1 GLN A 679 9.272 5.106 -1.677 1.00 0.00 O ATOM 382 NE2 GLN A 679 11.406 5.318 -2.086 1.00 0.00 N ATOM 0 H GLN A 679 6.745 1.806 -2.584 1.00 0.00 H new ATOM 0 HA GLN A 679 9.634 1.863 -3.466 1.00 0.00 H new ATOM 0 HB2 GLN A 679 8.413 3.170 -1.207 1.00 0.00 H new ATOM 0 HB3 GLN A 679 9.170 1.726 -0.565 1.00 0.00 H new ATOM 0 HG2 GLN A 679 11.117 2.941 -0.588 1.00 0.00 H new ATOM 0 HG3 GLN A 679 11.130 2.644 -2.315 1.00 0.00 H new ATOM 0 HE21 GLN A 679 12.327 4.886 -2.162 1.00 0.00 H new ATOM 0 HE22 GLN A 679 11.295 6.317 -2.260 1.00 0.00 H new ATOM 391 N PRO A 680 9.781 -0.543 -3.044 1.00 0.00 N ATOM 392 CA PRO A 680 9.839 -2.017 -2.886 1.00 0.00 C ATOM 393 C PRO A 680 10.038 -2.400 -1.417 1.00 0.00 C ATOM 394 O PRO A 680 11.098 -2.209 -0.859 1.00 0.00 O ATOM 395 CB PRO A 680 11.069 -2.398 -3.715 1.00 0.00 C ATOM 396 CG PRO A 680 11.673 -1.118 -4.325 1.00 0.00 C ATOM 397 CD PRO A 680 10.835 0.084 -3.876 1.00 0.00 C ATOM 0 HA PRO A 680 8.927 -2.522 -3.204 1.00 0.00 H new ATOM 0 HB2 PRO A 680 11.805 -2.901 -3.088 1.00 0.00 H new ATOM 0 HB3 PRO A 680 10.791 -3.097 -4.504 1.00 0.00 H new ATOM 0 HG2 PRO A 680 12.708 -0.998 -4.004 1.00 0.00 H new ATOM 0 HG3 PRO A 680 11.683 -1.186 -5.413 1.00 0.00 H new ATOM 0 HD2 PRO A 680 11.427 0.800 -3.306 1.00 0.00 H new ATOM 0 HD3 PRO A 680 10.413 0.623 -4.725 1.00 0.00 H new ATOM 405 N HIS A 681 9.029 -2.944 -0.793 1.00 0.00 N ATOM 406 CA HIS A 681 9.165 -3.344 0.638 1.00 0.00 C ATOM 407 C HIS A 681 8.161 -4.451 0.973 1.00 0.00 C ATOM 408 O HIS A 681 7.542 -5.025 0.099 1.00 0.00 O ATOM 409 CB HIS A 681 8.858 -2.077 1.436 1.00 0.00 C ATOM 410 CG HIS A 681 10.078 -1.197 1.462 1.00 0.00 C ATOM 411 ND1 HIS A 681 11.363 -1.716 1.480 1.00 0.00 N ATOM 412 CD2 HIS A 681 10.224 0.167 1.453 1.00 0.00 C ATOM 413 CE1 HIS A 681 12.218 -0.679 1.480 1.00 0.00 C ATOM 414 NE2 HIS A 681 11.578 0.493 1.465 1.00 0.00 N ATOM 0 H HIS A 681 8.117 -3.129 -1.211 1.00 0.00 H new ATOM 0 HA HIS A 681 10.156 -3.735 0.866 1.00 0.00 H new ATOM 0 HB2 HIS A 681 8.021 -1.544 0.986 1.00 0.00 H new ATOM 0 HB3 HIS A 681 8.561 -2.337 2.452 1.00 0.00 H new ATOM 0 HD2 HIS A 681 9.413 0.880 1.439 1.00 0.00 H new ATOM 0 HE1 HIS A 681 13.293 -0.781 1.491 1.00 0.00 H new ATOM 0 HE2 HIS A 681 11.991 1.425 1.463 1.00 0.00 H new ATOM 422 N THR A 682 7.997 -4.760 2.231 1.00 0.00 N ATOM 423 CA THR A 682 7.035 -5.834 2.615 1.00 0.00 C ATOM 424 C THR A 682 5.915 -5.264 3.489 1.00 0.00 C ATOM 425 O THR A 682 6.161 -4.654 4.511 1.00 0.00 O ATOM 426 CB THR A 682 7.866 -6.844 3.408 1.00 0.00 C ATOM 427 OG1 THR A 682 8.785 -7.488 2.537 1.00 0.00 O ATOM 428 CG2 THR A 682 6.940 -7.885 4.038 1.00 0.00 C ATOM 0 H THR A 682 8.486 -4.316 3.008 1.00 0.00 H new ATOM 0 HA THR A 682 6.558 -6.285 1.745 1.00 0.00 H new ATOM 0 HB THR A 682 8.415 -6.326 4.195 1.00 0.00 H new ATOM 0 HG1 THR A 682 9.319 -8.134 3.045 1.00 0.00 H new ATOM 0 HG21 THR A 682 7.533 -8.605 4.603 1.00 0.00 H new ATOM 0 HG22 THR A 682 6.237 -7.389 4.707 1.00 0.00 H new ATOM 0 HG23 THR A 682 6.390 -8.405 3.254 1.00 0.00 H new ATOM 436 N SER A 683 4.687 -5.465 3.101 1.00 0.00 N ATOM 437 CA SER A 683 3.552 -4.944 3.915 1.00 0.00 C ATOM 438 C SER A 683 3.418 -5.764 5.202 1.00 0.00 C ATOM 439 O SER A 683 3.517 -6.974 5.187 1.00 0.00 O ATOM 440 CB SER A 683 2.319 -5.122 3.031 1.00 0.00 C ATOM 441 OG SER A 683 1.209 -5.486 3.839 1.00 0.00 O ATOM 0 H SER A 683 4.419 -5.968 2.255 1.00 0.00 H new ATOM 0 HA SER A 683 3.690 -3.904 4.211 1.00 0.00 H new ATOM 0 HB2 SER A 683 2.105 -4.197 2.495 1.00 0.00 H new ATOM 0 HB3 SER A 683 2.504 -5.890 2.280 1.00 0.00 H new ATOM 0 HG SER A 683 0.644 -6.121 3.351 1.00 0.00 H new ATOM 447 N LEU A 684 3.201 -5.117 6.316 1.00 0.00 N ATOM 448 CA LEU A 684 3.071 -5.873 7.597 1.00 0.00 C ATOM 449 C LEU A 684 1.843 -5.400 8.386 1.00 0.00 C ATOM 450 O LEU A 684 1.251 -4.383 8.084 1.00 0.00 O ATOM 451 CB LEU A 684 4.371 -5.588 8.363 1.00 0.00 C ATOM 452 CG LEU A 684 4.257 -4.270 9.137 1.00 0.00 C ATOM 453 CD1 LEU A 684 5.513 -4.069 9.987 1.00 0.00 C ATOM 454 CD2 LEU A 684 4.123 -3.109 8.151 1.00 0.00 C ATOM 0 H LEU A 684 3.109 -4.104 6.395 1.00 0.00 H new ATOM 0 HA LEU A 684 2.929 -6.941 7.431 1.00 0.00 H new ATOM 0 HB2 LEU A 684 4.581 -6.405 9.053 1.00 0.00 H new ATOM 0 HB3 LEU A 684 5.207 -5.537 7.666 1.00 0.00 H new ATOM 0 HG LEU A 684 3.379 -4.303 9.783 1.00 0.00 H new ATOM 0 HD11 LEU A 684 5.433 -3.132 10.538 1.00 0.00 H new ATOM 0 HD12 LEU A 684 5.613 -4.896 10.690 1.00 0.00 H new ATOM 0 HD13 LEU A 684 6.389 -4.036 9.339 1.00 0.00 H new ATOM 0 HD21 LEU A 684 4.042 -2.172 8.701 1.00 0.00 H new ATOM 0 HD22 LEU A 684 5.001 -3.076 7.506 1.00 0.00 H new ATOM 0 HD23 LEU A 684 3.230 -3.250 7.542 1.00 0.00 H new ATOM 466 N ALA A 685 1.463 -6.136 9.396 1.00 0.00 N ATOM 467 CA ALA A 685 0.278 -5.738 10.208 1.00 0.00 C ATOM 468 C ALA A 685 0.537 -4.401 10.906 1.00 0.00 C ATOM 469 O ALA A 685 0.720 -4.344 12.106 1.00 0.00 O ATOM 470 CB ALA A 685 0.112 -6.855 11.237 1.00 0.00 C ATOM 0 H ALA A 685 1.923 -6.996 9.694 1.00 0.00 H new ATOM 0 HA ALA A 685 -0.615 -5.608 9.597 1.00 0.00 H new ATOM 0 HB1 ALA A 685 -0.743 -6.636 11.877 1.00 0.00 H new ATOM 0 HB2 ALA A 685 -0.052 -7.802 10.723 1.00 0.00 H new ATOM 0 HB3 ALA A 685 1.013 -6.925 11.847 1.00 0.00 H new ATOM 476 N GLY A 686 0.557 -3.328 10.165 1.00 0.00 N ATOM 477 CA GLY A 686 0.806 -1.996 10.787 1.00 0.00 C ATOM 478 C GLY A 686 0.826 -0.923 9.698 1.00 0.00 C ATOM 479 O GLY A 686 0.439 0.208 9.919 1.00 0.00 O ATOM 0 H GLY A 686 0.412 -3.315 9.155 1.00 0.00 H new ATOM 0 HA2 GLY A 686 0.029 -1.773 11.518 1.00 0.00 H new ATOM 0 HA3 GLY A 686 1.755 -2.004 11.323 1.00 0.00 H new ATOM 483 N TRP A 687 1.268 -1.270 8.520 1.00 0.00 N ATOM 484 CA TRP A 687 1.309 -0.272 7.412 1.00 0.00 C ATOM 485 C TRP A 687 -0.022 -0.277 6.661 1.00 0.00 C ATOM 486 O TRP A 687 -0.069 -0.122 5.457 1.00 0.00 O ATOM 487 CB TRP A 687 2.436 -0.739 6.492 1.00 0.00 C ATOM 488 CG TRP A 687 3.744 -0.222 6.991 1.00 0.00 C ATOM 489 CD1 TRP A 687 3.929 0.436 8.158 1.00 0.00 C ATOM 490 CD2 TRP A 687 5.051 -0.312 6.358 1.00 0.00 C ATOM 491 NE1 TRP A 687 5.269 0.757 8.281 1.00 0.00 N ATOM 492 CE2 TRP A 687 6.002 0.317 7.196 1.00 0.00 C ATOM 493 CE3 TRP A 687 5.499 -0.871 5.148 1.00 0.00 C ATOM 494 CZ2 TRP A 687 7.350 0.386 6.846 1.00 0.00 C ATOM 495 CZ3 TRP A 687 6.855 -0.803 4.792 1.00 0.00 C ATOM 496 CH2 TRP A 687 7.779 -0.176 5.640 1.00 0.00 C ATOM 0 H TRP A 687 1.603 -2.202 8.276 1.00 0.00 H new ATOM 0 HA TRP A 687 1.476 0.742 7.776 1.00 0.00 H new ATOM 0 HB2 TRP A 687 2.457 -1.828 6.451 1.00 0.00 H new ATOM 0 HB3 TRP A 687 2.259 -0.385 5.476 1.00 0.00 H new ATOM 0 HD1 TRP A 687 3.157 0.672 8.876 1.00 0.00 H new ATOM 0 HE1 TRP A 687 5.667 1.257 9.076 1.00 0.00 H new ATOM 0 HE3 TRP A 687 4.795 -1.356 4.488 1.00 0.00 H new ATOM 0 HZ2 TRP A 687 8.058 0.870 7.502 1.00 0.00 H new ATOM 0 HZ3 TRP A 687 7.188 -1.236 3.860 1.00 0.00 H new ATOM 0 HH2 TRP A 687 8.821 -0.127 5.362 1.00 0.00 H new ATOM 507 N GLU A 688 -1.103 -0.463 7.363 1.00 0.00 N ATOM 508 CA GLU A 688 -2.435 -0.490 6.688 1.00 0.00 C ATOM 509 C GLU A 688 -3.010 0.928 6.559 1.00 0.00 C ATOM 510 O GLU A 688 -3.488 1.294 5.504 1.00 0.00 O ATOM 511 CB GLU A 688 -3.348 -1.371 7.558 1.00 0.00 C ATOM 512 CG GLU A 688 -2.522 -2.418 8.318 1.00 0.00 C ATOM 513 CD GLU A 688 -3.446 -3.516 8.845 1.00 0.00 C ATOM 514 OE1 GLU A 688 -4.363 -3.885 8.130 1.00 0.00 O ATOM 515 OE2 GLU A 688 -3.222 -3.969 9.955 1.00 0.00 O ATOM 0 H GLU A 688 -1.125 -0.598 8.374 1.00 0.00 H new ATOM 0 HA GLU A 688 -2.353 -0.889 5.677 1.00 0.00 H new ATOM 0 HB2 GLU A 688 -3.896 -0.749 8.265 1.00 0.00 H new ATOM 0 HB3 GLU A 688 -4.088 -1.869 6.931 1.00 0.00 H new ATOM 0 HG2 GLU A 688 -1.768 -2.849 7.660 1.00 0.00 H new ATOM 0 HG3 GLU A 688 -1.992 -1.947 9.145 1.00 0.00 H new ATOM 522 N PRO A 689 -2.953 1.692 7.627 1.00 0.00 N ATOM 523 CA PRO A 689 -3.484 3.074 7.590 1.00 0.00 C ATOM 524 C PRO A 689 -2.619 3.949 6.679 1.00 0.00 C ATOM 525 O PRO A 689 -2.929 5.096 6.428 1.00 0.00 O ATOM 526 CB PRO A 689 -3.364 3.521 9.051 1.00 0.00 C ATOM 527 CG PRO A 689 -2.751 2.369 9.869 1.00 0.00 C ATOM 528 CD PRO A 689 -2.368 1.236 8.910 1.00 0.00 C ATOM 0 HA PRO A 689 -4.500 3.145 7.201 1.00 0.00 H new ATOM 0 HB2 PRO A 689 -2.739 4.411 9.124 1.00 0.00 H new ATOM 0 HB3 PRO A 689 -4.344 3.786 9.447 1.00 0.00 H new ATOM 0 HG2 PRO A 689 -1.873 2.717 10.413 1.00 0.00 H new ATOM 0 HG3 PRO A 689 -3.464 2.011 10.611 1.00 0.00 H new ATOM 0 HD2 PRO A 689 -1.287 1.110 8.841 1.00 0.00 H new ATOM 0 HD3 PRO A 689 -2.781 0.279 9.227 1.00 0.00 H new ATOM 536 N SER A 690 -1.531 3.417 6.190 1.00 0.00 N ATOM 537 CA SER A 690 -0.639 4.217 5.303 1.00 0.00 C ATOM 538 C SER A 690 -0.001 5.355 6.104 1.00 0.00 C ATOM 539 O SER A 690 -0.053 6.507 5.724 1.00 0.00 O ATOM 540 CB SER A 690 -1.554 4.759 4.202 1.00 0.00 C ATOM 541 OG SER A 690 -1.989 6.068 4.543 1.00 0.00 O ATOM 0 H SER A 690 -1.221 2.461 6.367 1.00 0.00 H new ATOM 0 HA SER A 690 0.178 3.629 4.885 1.00 0.00 H new ATOM 0 HB2 SER A 690 -1.022 4.778 3.251 1.00 0.00 H new ATOM 0 HB3 SER A 690 -2.414 4.101 4.074 1.00 0.00 H new ATOM 0 HG SER A 690 -2.470 6.041 5.397 1.00 0.00 H new ATOM 547 N ASN A 691 0.603 5.036 7.218 1.00 0.00 N ATOM 548 CA ASN A 691 1.243 6.096 8.052 1.00 0.00 C ATOM 549 C ASN A 691 2.610 6.483 7.476 1.00 0.00 C ATOM 550 O ASN A 691 3.367 7.209 8.088 1.00 0.00 O ATOM 551 CB ASN A 691 1.401 5.467 9.436 1.00 0.00 C ATOM 552 CG ASN A 691 2.205 4.170 9.323 1.00 0.00 C ATOM 553 OD1 ASN A 691 3.406 4.201 9.141 1.00 0.00 O ATOM 554 ND2 ASN A 691 1.589 3.024 9.426 1.00 0.00 N ATOM 0 H ASN A 691 0.681 4.088 7.587 1.00 0.00 H new ATOM 0 HA ASN A 691 0.648 7.009 8.082 1.00 0.00 H new ATOM 0 HB2 ASN A 691 1.906 6.162 10.107 1.00 0.00 H new ATOM 0 HB3 ASN A 691 0.421 5.263 9.867 1.00 0.00 H new ATOM 0 HD21 ASN A 691 2.116 2.154 9.354 1.00 0.00 H new ATOM 0 HD22 ASN A 691 0.581 2.999 9.579 1.00 0.00 H new ATOM 561 N VAL A 692 2.928 6.012 6.301 1.00 0.00 N ATOM 562 CA VAL A 692 4.242 6.364 5.689 1.00 0.00 C ATOM 563 C VAL A 692 4.045 6.758 4.220 1.00 0.00 C ATOM 564 O VAL A 692 4.276 5.961 3.330 1.00 0.00 O ATOM 565 CB VAL A 692 5.094 5.098 5.800 1.00 0.00 C ATOM 566 CG1 VAL A 692 5.455 4.849 7.264 1.00 0.00 C ATOM 567 CG2 VAL A 692 4.306 3.901 5.265 1.00 0.00 C ATOM 0 H VAL A 692 2.337 5.400 5.739 1.00 0.00 H new ATOM 0 HA VAL A 692 4.716 7.210 6.187 1.00 0.00 H new ATOM 0 HB VAL A 692 6.005 5.227 5.216 1.00 0.00 H new ATOM 0 HG11 VAL A 692 6.062 3.947 7.341 1.00 0.00 H new ATOM 0 HG12 VAL A 692 6.018 5.699 7.650 1.00 0.00 H new ATOM 0 HG13 VAL A 692 4.543 4.723 7.847 1.00 0.00 H new ATOM 0 HG21 VAL A 692 4.914 3.000 5.345 1.00 0.00 H new ATOM 0 HG22 VAL A 692 3.394 3.776 5.848 1.00 0.00 H new ATOM 0 HG23 VAL A 692 4.048 4.073 4.220 1.00 0.00 H new ATOM 577 N PRO A 693 3.622 7.981 4.009 1.00 0.00 N ATOM 578 CA PRO A 693 3.393 8.481 2.635 1.00 0.00 C ATOM 579 C PRO A 693 4.688 8.412 1.824 1.00 0.00 C ATOM 580 O PRO A 693 4.671 8.356 0.611 1.00 0.00 O ATOM 581 CB PRO A 693 2.955 9.929 2.870 1.00 0.00 C ATOM 582 CG PRO A 693 2.945 10.204 4.386 1.00 0.00 C ATOM 583 CD PRO A 693 3.357 8.923 5.123 1.00 0.00 C ATOM 0 HA PRO A 693 2.660 7.905 2.070 1.00 0.00 H new ATOM 0 HB2 PRO A 693 3.635 10.616 2.366 1.00 0.00 H new ATOM 0 HB3 PRO A 693 1.964 10.097 2.449 1.00 0.00 H new ATOM 0 HG2 PRO A 693 3.632 11.016 4.627 1.00 0.00 H new ATOM 0 HG3 PRO A 693 1.952 10.521 4.706 1.00 0.00 H new ATOM 0 HD2 PRO A 693 4.241 9.078 5.742 1.00 0.00 H new ATOM 0 HD3 PRO A 693 2.566 8.561 5.781 1.00 0.00 H new ATOM 591 N ALA A 694 5.812 8.410 2.487 1.00 0.00 N ATOM 592 CA ALA A 694 7.106 8.336 1.753 1.00 0.00 C ATOM 593 C ALA A 694 7.016 7.273 0.655 1.00 0.00 C ATOM 594 O ALA A 694 7.695 7.343 -0.349 1.00 0.00 O ATOM 595 CB ALA A 694 8.138 7.937 2.809 1.00 0.00 C ATOM 0 H ALA A 694 5.890 8.456 3.503 1.00 0.00 H new ATOM 0 HA ALA A 694 7.369 9.277 1.269 1.00 0.00 H new ATOM 0 HB1 ALA A 694 9.122 7.861 2.346 1.00 0.00 H new ATOM 0 HB2 ALA A 694 8.164 8.691 3.595 1.00 0.00 H new ATOM 0 HB3 ALA A 694 7.864 6.974 3.239 1.00 0.00 H new ATOM 601 N LEU A 695 6.177 6.288 0.840 1.00 0.00 N ATOM 602 CA LEU A 695 6.037 5.220 -0.193 1.00 0.00 C ATOM 603 C LEU A 695 4.560 4.860 -0.408 1.00 0.00 C ATOM 604 O LEU A 695 4.231 4.051 -1.253 1.00 0.00 O ATOM 605 CB LEU A 695 6.803 4.020 0.367 1.00 0.00 C ATOM 606 CG LEU A 695 6.259 3.660 1.752 1.00 0.00 C ATOM 607 CD1 LEU A 695 4.976 2.841 1.602 1.00 0.00 C ATOM 608 CD2 LEU A 695 7.303 2.838 2.509 1.00 0.00 C ATOM 0 H LEU A 695 5.583 6.177 1.662 1.00 0.00 H new ATOM 0 HA LEU A 695 6.424 5.540 -1.161 1.00 0.00 H new ATOM 0 HB2 LEU A 695 6.705 3.168 -0.305 1.00 0.00 H new ATOM 0 HB3 LEU A 695 7.866 4.253 0.433 1.00 0.00 H new ATOM 0 HG LEU A 695 6.042 4.573 2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 695 4.590 2.585 2.589 1.00 0.00 H new ATOM 0 HD12 LEU A 695 4.232 3.426 1.062 1.00 0.00 H new ATOM 0 HD13 LEU A 695 5.191 1.927 1.048 1.00 0.00 H new ATOM 0 HD21 LEU A 695 6.918 2.580 3.496 1.00 0.00 H new ATOM 0 HD22 LEU A 695 7.519 1.925 1.954 1.00 0.00 H new ATOM 0 HD23 LEU A 695 8.217 3.422 2.617 1.00 0.00 H new ATOM 620 N TRP A 696 3.668 5.449 0.345 1.00 0.00 N ATOM 621 CA TRP A 696 2.220 5.127 0.172 1.00 0.00 C ATOM 622 C TRP A 696 1.511 6.240 -0.605 1.00 0.00 C ATOM 623 O TRP A 696 1.227 7.297 -0.077 1.00 0.00 O ATOM 624 CB TRP A 696 1.660 5.033 1.591 1.00 0.00 C ATOM 625 CG TRP A 696 1.645 3.605 2.032 1.00 0.00 C ATOM 626 CD1 TRP A 696 2.001 3.175 3.262 1.00 0.00 C ATOM 627 CD2 TRP A 696 1.261 2.416 1.279 1.00 0.00 C ATOM 628 NE1 TRP A 696 1.871 1.800 3.313 1.00 0.00 N ATOM 629 CE2 TRP A 696 1.416 1.286 2.116 1.00 0.00 C ATOM 630 CE3 TRP A 696 0.801 2.211 -0.034 1.00 0.00 C ATOM 631 CZ2 TRP A 696 1.125 -0.003 1.667 1.00 0.00 C ATOM 632 CZ3 TRP A 696 0.506 0.915 -0.489 1.00 0.00 C ATOM 633 CH2 TRP A 696 0.668 -0.189 0.359 1.00 0.00 C ATOM 0 H TRP A 696 3.878 6.136 1.069 1.00 0.00 H new ATOM 0 HA TRP A 696 2.073 4.205 -0.390 1.00 0.00 H new ATOM 0 HB2 TRP A 696 2.268 5.628 2.273 1.00 0.00 H new ATOM 0 HB3 TRP A 696 0.651 5.444 1.622 1.00 0.00 H new ATOM 0 HD1 TRP A 696 2.334 3.804 4.074 1.00 0.00 H new ATOM 0 HE1 TRP A 696 2.085 1.235 4.135 1.00 0.00 H new ATOM 0 HE3 TRP A 696 0.674 3.055 -0.696 1.00 0.00 H new ATOM 0 HZ2 TRP A 696 1.252 -0.850 2.325 1.00 0.00 H new ATOM 0 HZ3 TRP A 696 0.152 0.769 -1.499 1.00 0.00 H new ATOM 0 HH2 TRP A 696 0.440 -1.183 0.002 1.00 0.00 H new ATOM 644 N GLN A 697 1.216 6.006 -1.854 1.00 0.00 N ATOM 645 CA GLN A 697 0.517 7.044 -2.665 1.00 0.00 C ATOM 646 C GLN A 697 -0.977 6.719 -2.742 1.00 0.00 C ATOM 647 O GLN A 697 -1.437 6.088 -3.674 1.00 0.00 O ATOM 648 CB GLN A 697 1.158 6.958 -4.051 1.00 0.00 C ATOM 649 CG GLN A 697 0.673 8.124 -4.914 1.00 0.00 C ATOM 650 CD GLN A 697 1.704 9.253 -4.874 1.00 0.00 C ATOM 651 OE1 GLN A 697 2.730 9.176 -5.521 1.00 0.00 O ATOM 652 NE2 GLN A 697 1.475 10.303 -4.137 1.00 0.00 N ATOM 0 H GLN A 697 1.429 5.140 -2.349 1.00 0.00 H new ATOM 0 HA GLN A 697 0.608 8.043 -2.238 1.00 0.00 H new ATOM 0 HB2 GLN A 697 2.244 6.985 -3.963 1.00 0.00 H new ATOM 0 HB3 GLN A 697 0.900 6.010 -4.524 1.00 0.00 H new ATOM 0 HG2 GLN A 697 0.522 7.792 -5.941 1.00 0.00 H new ATOM 0 HG3 GLN A 697 -0.290 8.483 -4.550 1.00 0.00 H new ATOM 0 HE21 GLN A 697 0.614 10.367 -3.594 1.00 0.00 H new ATOM 0 HE22 GLN A 697 2.157 11.061 -4.103 1.00 0.00 H new ATOM 661 N LEU A 698 -1.738 7.134 -1.764 1.00 0.00 N ATOM 662 CA LEU A 698 -3.199 6.833 -1.782 1.00 0.00 C ATOM 663 C LEU A 698 -3.967 7.911 -2.552 1.00 0.00 C ATOM 664 O LEU A 698 -3.446 8.966 -2.858 1.00 0.00 O ATOM 665 CB LEU A 698 -3.611 6.790 -0.301 1.00 0.00 C ATOM 666 CG LEU A 698 -4.099 8.165 0.167 1.00 0.00 C ATOM 667 CD1 LEU A 698 -5.594 8.303 -0.128 1.00 0.00 C ATOM 668 CD2 LEU A 698 -3.863 8.303 1.673 1.00 0.00 C ATOM 0 H LEU A 698 -1.413 7.666 -0.957 1.00 0.00 H new ATOM 0 HA LEU A 698 -3.424 5.894 -2.287 1.00 0.00 H new ATOM 0 HB2 LEU A 698 -4.400 6.051 -0.159 1.00 0.00 H new ATOM 0 HB3 LEU A 698 -2.764 6.473 0.308 1.00 0.00 H new ATOM 0 HG LEU A 698 -3.550 8.945 -0.361 1.00 0.00 H new ATOM 0 HD11 LEU A 698 -5.942 9.281 0.205 1.00 0.00 H new ATOM 0 HD12 LEU A 698 -5.764 8.203 -1.200 1.00 0.00 H new ATOM 0 HD13 LEU A 698 -6.143 7.524 0.401 1.00 0.00 H new ATOM 0 HD21 LEU A 698 -4.210 9.281 2.008 1.00 0.00 H new ATOM 0 HD22 LEU A 698 -4.413 7.523 2.200 1.00 0.00 H new ATOM 0 HD23 LEU A 698 -2.798 8.203 1.885 1.00 0.00 H new ATOM 680 N GLN A 699 -5.207 7.649 -2.865 1.00 0.00 N ATOM 681 CA GLN A 699 -6.019 8.650 -3.614 1.00 0.00 C ATOM 682 C GLN A 699 -7.511 8.351 -3.442 1.00 0.00 C ATOM 683 CB GLN A 699 -5.602 8.485 -5.076 1.00 0.00 C ATOM 684 CG GLN A 699 -5.854 7.043 -5.522 1.00 0.00 C ATOM 685 CD GLN A 699 -5.993 6.997 -7.045 1.00 0.00 C ATOM 686 OE1 GLN A 699 -6.859 6.323 -7.566 1.00 0.00 O ATOM 687 NE2 GLN A 699 -5.171 7.689 -7.785 1.00 0.00 N ATOM 0 H GLN A 699 -5.694 6.783 -2.634 1.00 0.00 H new ATOM 0 HA GLN A 699 -5.855 9.667 -3.258 1.00 0.00 H new ATOM 0 HB2 GLN A 699 -6.165 9.175 -5.705 1.00 0.00 H new ATOM 0 HB3 GLN A 699 -4.547 8.734 -5.194 1.00 0.00 H new ATOM 0 HG2 GLN A 699 -5.032 6.403 -5.202 1.00 0.00 H new ATOM 0 HG3 GLN A 699 -6.759 6.659 -5.052 1.00 0.00 H new ATOM 0 HE21 GLN A 699 -4.444 8.255 -7.347 1.00 0.00 H new ATOM 0 HE22 GLN A 699 -5.255 7.664 -8.801 1.00 0.00 H new